(3S,4S)-1-(ethanesulfonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 336222
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H21NO3S/c1-2-22(20,21)18-10-9-16(17(19)12-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,19H,2,9-10,12H2,1H3/t16-,17+/m0/s1
• InChIKey: PMKKQVIDSOUZPR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(ethanesulfonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(ethanesulfonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(ethylsulfonyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6848159
• LogD (pH = 7.4): 1.6848159
• Log P: 1.6848159
• Molar Refractivity: 87.253 cm^3
• Polarizability: 35.917812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.94
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2